Mme Anne Ealet, director of IPNL
M. Philippe Dugourd, director of ILM
M. Jérôme Margueron, GdR RESANET
M. Karim Bennaceur, for the organizing committee
This will be an introduction to density-functional theory, starting from the founding Hohenberg-Kohn and Kohn-Sham theorems to more advanced problems. In particular, we will discuss the history of the development of exchange-correlation functionals, and the availability of such functionals for the study of different physical systems.
I will discuss the basics and recent developments in the field of (time-independent) ensemble density-functional theory for neutral and charged electronic excited states.
Excited-state dynamics is at the heart of Photophysics and Photochemistry. Nonadiabatic transitions are induced by the strong coupling between electronic dynamics and the ultrafast motion of the nuclei, and are observed in phenomena such as photosynthesis, photovoltaics, and exciton transport in π-conjugated complexes. An essential part of the research efforts in these fields is directed...
I will present a meta-modeling of the equation of state for the description of nuclear matter, and its application to neutron stars, where the density can reach several times the saturation density of atomic nuclei (the average density of nuclei). This equation of state is based on the extrapolation of our knowledge in nuclear physics around saturation density, towards high density, encoded in...
I attempt to review the present state of time-dependent density functional theory (TDDFT) [1,2] applied to electronic systems. After a brief view at the mathematical foundations, I discuss the numerical aspects of the method and provide some illustrative examples of its application. I will also show some of the difficulties that plague TDDFT and how they start to be addressed.
[1]...
To describe reactions occurring at the solid/water interface is currently one of the major challenges in modeling in Heterogeneous Catalysis. It requires a proper depiction of the water solvent together with an adequate description of the surface state. Several approaches are available nowadays in the literature, from continuum models to a full explicit description of the liquid water [1]. We...
Examples in various systems. Statics and dynamics.
